N-(1,4-dioxan-2-ylmethyl)-1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 483168
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c12c(c(nc(n1)CCc1ccccc1)NCC1OCCOC1)cnn2C
• Canonical SMILES: Cn1ncc2c1nc(CCc1ccccc1)nc2NCC1COCCO1
• InChI: InChI=1S/C19H23N5O2/c1-24-19-16(12-21-24)18(20-11-15-13-25-9-10-26-15)22-17(23-19)8-7-14-5-3-2-4-6-14/h2-6,12,15H,7-11,13H2,1H3,(H,20,22,23)
• InChIKey: KPUVQUYTZZNPGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-dioxan-2-ylmethyl)-1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(1,4-dioxan-2-ylmethyl)-1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-(1,4-dioxan-2-ylmethyl)-1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.617575
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2554624
• LogD (pH = 7.4): 2.4027975
• Log P: 2.4050448
• Molar Refractivity: 112.1488 cm^3
• Polarizability: 38.078568 Å^3
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.93
• LOG S: -3.42
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 6